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Updated doc page of the set command for the local dielectric constant,

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which could be used as a measure of polarizability in the future
This commit is contained in:
Trung Nguyen
2022-04-11 15:01:19 -05:00
parent b666f7324c
commit 2a595713f3
2 changed files with 16 additions and 2 deletions
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16
doc/src/set.rst
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@ -22,7 +22,7 @@ Syntax
*volume* or *image* or *bond* or *angle* or *dihedral* or
*improper* or *sph/e* or *sph/cv* or *sph/rho* or
*smd/contact/radius* or *smd/mass/density* or *dpd/theta* or
*edpd/temp* or *edpd/cv* or *cc* or
*edpd/temp* or *edpd/cv* or *cc* or *epsilon* or
*i_name* or *d_name* or *i2_name* or *d2_name*
.. parsed-literal::
@ -124,6 +124,7 @@ Syntax
*cc* values = index cc
index = index of a chemical species (1 to Nspecies)
cc = chemical concentration of tDPD particles for a species (mole/volume units)
*epsilon* value = dielectric constant of the medium where the atoms reside
*i_name* value = custom integer vector with name
*d_name* value = custom floating-point vector with name
*i2_name* value = column of a custom integer array with name
@ -489,6 +490,19 @@ attribute. An integer for "index" selects a chemical species (1 to
Nspecies) where Nspecies is set by the atom_style command. The value
for the chemical concentration must be >= 0.0.
Keyword *epsilon* sets the dielectric constant of a particle,
precily of the medium where the particle resides as defined by
the DIELECTRIC package. Currently, only
:doc:`atom_style dielectric <atom_style>` defines particles with this
attribute. The value for the dielectric constant must be >= 0.0.
Note that the set command with this keyword will rescale
the particle charge accordingly so that the real charge
(e.g., as read from a data file) stays intact. To change
the real charges, one needs to use the set command with
the *charge* keyword. Care must be taken to ensure that
the real and scaled charges, and dielectric constants are
consistent.
Keywords *i_name*, *d_name*, *i2_name*, *d2_name* refer to custom
per-atom integer and floating-point vectors or arrays that have been
added via the :doc:`fix property/atom <fix_property_atom>` command.

2
examples/PACKAGES/dielectric/in.confined
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@ -38,7 +38,7 @@ group ions type 2 3
group cations type 2
group anions type 3
# set the dielectric constant of the medium where the ions belong
# set the dielectric constant of the medium where the ions reside
set group cations epsilon ${epsilon2}
set group anions epsilon ${epsilon2}